# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160201b_sq
_database_code_depnum_ccdc_archive 'CCDC 2060945'
loop_
_audit_author_name
_audit_author_address
ATN
;TYUT
China
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 N8 Zn2'
_chemical_formula_weight         399.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   25.7398(11)
_cell_length_b                   23.6271(11)
_cell_length_c                   9.7094(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.926(3)
_cell_angle_gamma                90
_cell_volume                     5649.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1317
_cell_measurement_theta_min      4.7670
_cell_measurement_theta_max      46.7070

_exptl_crystal_description       neddle
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.938
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    2.131
_shelx_estimated_absorpt_T_min   0.483
_shelx_estimated_absorpt_T_max   0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4827
_exptl_absorpt_correction_T_max  0.6178
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17690
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.592
_diffrn_reflns_theta_max         66.049
_diffrn_reflns_theta_full        66.049
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5086
_reflns_number_gt                3422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1037P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5086
_refine_ls_number_parameters     187
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2025
_refine_ls_wR_factor_gt          0.1849
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.11299(2) 0.25575(3) 0.19438(7) 0.0730(3) Uani 1 1 d . . . . .
Zn2 Zn 0.17620(3) 0.12678(3) 0.73934(7) 0.0715(2) Uani 1 1 d . . . . .
N1 N 0.10776(16) 0.2255(2) 0.3790(4) 0.0742(11) Uani 1 1 d . . . . .
N2 N 0.13133(16) 0.17688(18) 0.5855(4) 0.0715(10) Uani 1 1 d . . . . .
N3 N 0.13652(10) 0.19200(9) 0.0923(2) 0.0854(12) Uani 1 1 d G U . . .
N4 N 0.15941(15) 0.14399(12) -0.0790(3) 0.0910(13) Uani 1 1 d G U . A .
N5 N 0.16711(9) 0.31594(10) 0.2251(2) 0.0814(11) Uani 1 1 d G U . A .
N6 N 0.24712(12) 0.36063(13) 0.2486(3) 0.0842(12) Uani 1 1 d G U . A .
N7 N 0.04165(10) 0.28458(12) 0.0772(3) 0.0933(14) Uani 1 1 d G U . A .
N8 N 0.15801(17) 0.04751(15) 0.6817(4) 0.0791(11) Uani 1 1 d G U . A .
C1 C 0.14751(19) 0.1988(2) 0.4785(5) 0.0745(13) Uani 1 1 d . . . . .
H1 H 0.182912 0.195931 0.473248 0.089 Uiso 1 1 calc R U . . .
C2 C 0.0786(2) 0.1887(3) 0.5510(7) 0.103(2) Uani 1 1 d . . . . .
H2 H 0.055312 0.177577 0.603325 0.124 Uiso 1 1 calc R U . . .
C3 C 0.0643(2) 0.2190(3) 0.4299(7) 0.0999(19) Uani 1 1 d . . . . .
H3 H 0.029809 0.233494 0.386837 0.120 Uiso 1 1 calc R U . . .
C4 C 0.14563(18) 0.19210(13) -0.0316(4) 0.0816(14) Uani 1 1 d G U . . .
H4 H 0.142548 0.225137 -0.085438 0.098 Uiso 1 1 calc R U . A .
C5 C 0.1730(2) 0.10945(17) 0.0444(4) 0.117(3) Uani 0.605(7) 1 d G U P A 1
H5 H 0.189310 0.073954 0.054281 0.141 Uiso 0.605(7) 1 calc R U P A 1
C6 C 0.15729(15) 0.13904(16) 0.1469(3) 0.109(3) Uani 0.605(7) 1 d G U P A 1
H6 H 0.159988 0.125944 0.239024 0.130 Uiso 0.605(7) 1 calc R U P A 1
C7 C 0.22049(15) 0.31069(15) 0.2359(5) 0.0692(14) Uani 0.526(7) 1 d G U P A 1
H7 H 0.237312 0.275935 0.234812 0.083 Uiso 0.526(7) 1 calc R U P A 1
C8 C 0.2068(5) 0.3995(7) 0.2329(16) 0.111(3) Uani 0.526(7) 1 d . U P A 1
H8 H 0.212539 0.438306 0.231543 0.133 Uiso 0.526(7) 1 calc R U P A 1
C9 C 0.15673(19) 0.37583(15) 0.2193(6) 0.113(3) Uani 0.526(7) 1 d G U P A 1
H9 H 0.123876 0.394251 0.208851 0.135 Uiso 0.526(7) 1 calc R U P A 1
C5' C 0.1329(2) 0.10562(16) -0.0008(4) 0.117(3) Uani 0.395(7) 1 d G . P A 2
H5' H 0.127293 0.066970 -0.016388 0.141 Uiso 0.395(7) 1 calc R U P A 2
C6' C 0.11717(16) 0.13915(16) 0.1042(3) 0.109(3) Uani 0.395(7) 1 d G . P A 2
H6' H 0.097986 0.127297 0.166712 0.130 Uiso 0.395(7) 1 calc R U P A 2
C7' C 0.21630(15) 0.31434(15) 0.2006(4) 0.0692(14) Uani 0.474(7) 1 d G . P A 2
H7' H 0.227781 0.284222 0.155140 0.083 Uiso 0.474(7) 1 calc R U P A 2
C8' C 0.2178(2) 0.39266(18) 0.3286(6) 0.111(3) Uani 0.474(7) 1 d G . P A 2
H8' H 0.230050 0.425074 0.382636 0.133 Uiso 0.474(7) 1 calc R U P A 2
C9' C 0.1675(2) 0.36612(16) 0.3102(6) 0.113(3) Uani 0.474(7) 1 d G . P A 2
H9' H 0.139710 0.378505 0.345979 0.135 Uiso 0.474(7) 1 calc R U P A 2
C10 C 0.00000(19) 0.25361(18) 0.0000(6) 0.094(2) Uani 1 2 d G TU P A .
H10 H -0.000002 0.214249 -0.000013 0.113 Uiso 1 2 calc R U P . .
C11 C 0.03894(18) 0.33274(17) -0.0121(6) 0.107(3) Uani 0.5 1 d G U P A .
H11 H 0.067590 0.359819 -0.002916 0.129 Uiso 0.5 1 d R U P . .
C12 C -0.0117(2) 0.3340(2) -0.1156(7) 0.115(4) Uani 0.5 1 d G U P A .
H12 H -0.024299 0.360096 -0.194176 0.138 Uiso 0.5 1 d R U P . .
C13 C 0.1798(2) 0.0000(4) 0.7527(5) 0.0773(18) Uani 1 2 d G TU P A .
H13 H 0.206785 0.000000 0.840546 0.093 Uiso 1 2 calc R U P . .
C14 C 0.11942(18) 0.0253(4) 0.5564(4) 0.118(5) Uani 0.5 1 d G U P A .
H14 H 0.096617 0.048681 0.482237 0.142 Uiso 0.5 1 d R U P . .
C15 C 0.1194(2) -0.0341(4) 0.5552(5) 0.127(5) Uani 0.5 1 d G U P A .
H15 H 0.097032 -0.058706 0.483257 0.152 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 1.952(2) . ?
Zn1 N1 1.970(4) . ?
Zn1 N7 1.978(3) . ?
Zn1 N3 1.992(2) . ?
Zn2 N6 1.965(4) 7_556 ?
Zn2 N8 1.972(4) . ?
Zn2 N4 1.977(4) 1_556 ?
Zn2 N2 1.990(4) . ?
N1 C1 1.342(6) . ?
N1 C3 1.356(7) . ?
N2 C2 1.329(7) . ?
N2 C1 1.332(6) . ?
N3 C4 1.290(4) . ?
N3 C6' 1.362(4) . ?
N3 C6 1.403(4) . ?
N4 C4 1.313(4) . ?
N4 C5 1.407(4) . ?
N4 C5' 1.472(5) . ?
N5 C7 1.353(4) . ?
N5 C7' 1.355(4) . ?
N5 C9 1.438(4) . ?
N5 C9' 1.443(5) . ?
N6 C7' 1.352(4) . ?
N6 C7 1.352(4) . ?
N6 C8 1.360(14) . ?
N6 C8' 1.445(7) . ?
N7 C10 1.334(5) . ?
N7 C11 1.420(5) . ?
N7 C12 1.504(6) 2 ?
N8 C13 1.351(10) . ?
N8 C15 1.373(5) 6 ?
N8 C14 1.428(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.334(8) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.3704(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.375(15) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C5' C6' 1.4390(12) . ?
C5' H5' 0.9300 . ?
C6' H6' 0.9300 . ?
C7' H7' 0.9300 . ?
C8' C9' 1.4011(12) . ?
C8' H8' 0.9300 . ?
C9' H9' 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.3960(12) . ?
C11 C12 1.592(11) 2 ?
C11 H11 0.9606 . ?
C12 H12 0.9607 . ?
C13 H13 0.9300 . ?
C14 C15 0.209(17) 6 ?
C14 C14 1.195(18) 6 ?
C14 C15 1.4036(12) . ?
C14 H14 0.9606 . ?
C15 C15 1.612(18) 6 ?
C15 H15 0.9606 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 N1 111.11(14) . . ?
N5 Zn1 N7 109.80(10) . . ?
N1 Zn1 N7 110.50(14) . . ?
N5 Zn1 N3 108.67(10) . . ?
N1 Zn1 N3 106.82(15) . . ?
N7 Zn1 N3 109.88(10) . . ?
N6 Zn2 N8 108.18(15) 7_556 . ?
N6 Zn2 N4 113.1(2) 7_556 1_556 ?
N8 Zn2 N4 110.68(17) . 1_556 ?
N6 Zn2 N2 107.95(15) 7_556 . ?
N8 Zn2 N2 108.31(16) . . ?
N4 Zn2 N2 108.50(18) 1_556 . ?
C1 N1 C3 102.8(4) . . ?
C1 N1 Zn1 125.9(3) . . ?
C3 N1 Zn1 130.9(4) . . ?
C2 N2 C1 104.5(4) . . ?
C2 N2 Zn2 129.9(4) . . ?
C1 N2 Zn2 124.9(3) . . ?
C4 N3 C6' 104.6(3) . . ?
C4 N3 C6 101.6(3) . . ?
C4 N3 Zn1 128.78(19) . . ?
C6' N3 Zn1 118.6(2) . . ?
C6 N3 Zn1 128.60(18) . . ?
C4 N4 C5 103.3(3) . . ?
C4 N4 C5' 98.0(3) . . ?
C4 N4 Zn2 130.0(2) . 1_554 ?
C5 N4 Zn2 125.1(3) . 1_554 ?
C7 N5 C9 105.4(2) . . ?
C7' N5 C9' 105.7(2) . . ?
C7 N5 Zn1 127.5(2) . . ?
C7' N5 Zn1 127.9(2) . . ?
C9 N5 Zn1 126.5(2) . . ?
C9' N5 Zn1 124.9(2) . . ?
C7 N6 C8 103.2(7) . . ?
C7' N6 C8' 105.2(3) . . ?
C7 N6 Zn2 127.7(3) . 7_556 ?
C8 N6 Zn2 128.7(7) . 7_556 ?
C10 N7 C11 102.0(3) . . ?
C10 N7 C12 100.3(3) . 2 ?
C11 N7 C12 65.9(5) . 2 ?
C10 N7 Zn1 126.4(3) . . ?
C11 N7 Zn1 120.0(2) . . ?
C12 N7 Zn1 125.5(3) 2 . ?
C13 N8 C15 110.5(3) . 6 ?
C13 N8 C14 102.2(6) . . ?
C15 N8 C14 8.3(7) 6 . ?
C13 N8 Zn2 128.0(4) . . ?
C15 N8 Zn2 121.5(4) 6 . ?
C14 N8 Zn2 129.8(4) . . ?
N2 C1 N1 113.5(4) . . ?
N2 C1 H1 123.3 . . ?
N1 C1 H1 123.3 . . ?
N2 C2 C3 109.6(5) . . ?
N2 C2 H2 125.2 . . ?
C3 C2 H2 125.2 . . ?
C2 C3 N1 109.7(5) . . ?
C2 C3 H3 125.2 . . ?
N1 C3 H3 125.2 . . ?
N3 C4 N4 117.8(3) . . ?
N3 C4 H4 121.1 . . ?
N4 C4 H4 121.1 . . ?
C6 C5 N4 105.6(2) . . ?
C6 C5 H5 127.2 . . ?
N4 C5 H5 127.2 . . ?
C5 C6 N3 109.94(14) . . ?
C5 C6 H6 125.0 . . ?
N3 C6 H6 125.0 . . ?
N6 C7 N5 113.8(3) . . ?
N6 C7 H7 123.1 . . ?
N5 C7 H7 123.1 . . ?
N6 C8 C9 113.6(11) . . ?
N6 C8 H8 123.2 . . ?
C9 C8 H8 123.2 . . ?
C8 C9 N5 103.8(7) . . ?
C8 C9 H9 128.1 . . ?
N5 C9 H9 128.1 . . ?
C6' C5' N4 107.14(18) . . ?
C6' C5' H5' 126.4 . . ?
N4 C5' H5' 126.4 . . ?
N3 C6' C5' 105.01(16) . . ?
N3 C6' H6' 127.5 . . ?
C5' C6' H6' 127.5 . . ?
N6 C7' N5 113.7(3) . . ?
N6 C7' H7' 123.2 . . ?
N5 C7' H7' 123.2 . . ?
C9' C8' N6 107.71(19) . . ?
C9' C8' H8' 126.1 . . ?
N6 C8' H8' 126.1 . . ?
C8' C9' N5 107.09(17) . . ?
C8' C9' H9' 126.5 . . ?
N5 C9' H9' 126.5 . . ?
N7 C10 N7 113.4(4) 2 . ?
N7 C10 H10 123.3 2 . ?
N7 C10 H10 123.3 . . ?
C12 C11 N7 109.05(19) . . ?
C12 C11 C12 91.7(4) . 2 ?
N7 C11 C12 59.6(3) . 2 ?
C12 C11 H11 125.7 . . ?
N7 C11 H11 125.3 . . ?
C12 C11 H11 114.5 2 . ?
C11 C12 N7 104.1(2) . 2 ?
C11 C12 C11 88.3(4) . 2 ?
N7 C12 C11 54.5(3) 2 2 ?
C11 C12 H12 127.9 . . ?
N7 C12 H12 128.0 2 . ?
C11 C12 H12 120.5 2 . ?
N8 C13 N8 112.4(5) 6 . ?
N8 C13 H13 123.8 6 . ?
N8 C13 H13 123.8 . . ?
C15 C14 C14 176.7(3) 6 6 ?
C15 C14 C15 176.2(3) 6 . ?
C14 C14 C15 0.5 6 . ?
C15 C14 N8 70.9(6) 6 . ?
C14 C14 N8 111.6(4) 6 . ?
C15 C14 N8 111.9(4) . . ?
C15 C14 H14 52.5 6 . ?
C14 C14 H14 125.1 6 . ?
C15 C14 H14 124.8 . . ?
N8 C14 H14 123.3 . . ?
C14 C15 N8 100.9(3) 6 6 ?
C14 C15 C14 2.8(3) 6 . ?
N8 C15 C14 103.0(5) 6 . ?
C14 C15 C15 3.3(3) 6 6 ?
N8 C15 C15 103.3(5) 6 6 ?
C14 C15 C15 0.5 . 6 ?
C14 C15 H15 129.6 6 . ?
N8 C15 H15 129.4 6 . ?
C14 C15 H15 127.6 . . ?
C15 C15 H15 127.2 6 . ?
C14 C15 H14 116.3(14) 6 6 ?
N8 C15 H14 142.8(16) 6 6 ?
C14 C15 H14 114.3(12) . 6 ?
C15 C15 H14 113.9(12) 6 6 ?
H15 C15 H14 13.3 . 6 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 1.7(7) . . . . ?
Zn2 N2 C1 N1 172.3(3) . . . . ?
C3 N1 C1 N2 -0.1(7) . . . . ?
Zn1 N1 C1 N2 -172.6(4) . . . . ?
C1 N2 C2 C3 -2.6(8) . . . . ?
Zn2 N2 C2 C3 -172.6(5) . . . . ?
N2 C2 C3 N1 2.7(9) . . . . ?
C1 N1 C3 C2 -1.5(8) . . . . ?
Zn1 N1 C3 C2 170.4(5) . . . . ?
C6' N3 C4 N4 -30.5(6) . . . . ?
C6 N3 C4 N4 12.7(6) . . . . ?
Zn1 N3 C4 N4 -178.03(19) . . . . ?
C5 N4 C4 N3 -14.6(7) . . . . ?
C5' N4 C4 N3 26.5(6) . . . . ?
Zn2 N4 C4 N3 179.75(18) 1_554 . . . ?
C4 N4 C5 C6 9.3(4) . . . . ?
Zn2 N4 C5 C6 175.9(2) 1_554 . . . ?
N4 C5 C6 N3 -2.60(14) . . . . ?
C4 N3 C6 C5 -5.3(3) . . . . ?
Zn1 N3 C6 C5 -174.57(19) . . . . ?
C8 N6 C7 N5 -5.0(8) . . . . ?
Zn2 N6 C7 N5 -177.83(16) 7_556 . . . ?
C9 N5 C7 N6 4.6(6) . . . . ?
Zn1 N5 C7 N6 176.22(16) . . . . ?
C7 N6 C8 C9 3.5(12) . . . . ?
Zn2 N6 C8 C9 176.2(5) 7_556 . . . ?
N6 C8 C9 N5 -0.9(12) . . . . ?
C7 N5 C9 C8 -2.1(8) . . . . ?
Zn1 N5 C9 C8 -173.8(7) . . . . ?
C4 N4 C5' C6' -11.9(4) . . . . ?
Zn2 N4 C5' C6' -166.6(2) 1_554 . . . ?
C4 N3 C6' C5' 18.0(3) . . . . ?
Zn1 N3 C6' C5' 169.51(14) . . . . ?
N4 C5' C6' N3 -3.45(14) . . . . ?
C8' N6 C7' N5 7.7(6) . . . . ?
Zn2 N6 C7' N5 171.19(15) 7_556 . . . ?
C9' N5 C7' N6 -5.9(6) . . . . ?
Zn1 N5 C7' N6 -172.64(14) . . . . ?
C7' N6 C8' C9' -6.4(4) . . . . ?
Zn2 N6 C8' C9' -170.77(16) 7_556 . . . ?
N6 C8' C9' N5 3.06(9) . . . . ?
C7' N5 C9' C8' 1.4(3) . . . . ?
Zn1 N5 C9' C8' 168.68(16) . . . . ?
C11 N7 C10 N7 -32.8(6) . . . 2 ?
C12 N7 C10 N7 34.5(2) 2 . . 2 ?
Zn1 N7 C10 N7 -175.1(4) . . . 2 ?
C10 N7 C11 C12 15.7(4) . . . . ?
C12 N7 C11 C12 -80.4(3) 2 . . . ?
Zn1 N7 C11 C12 161.06(19) . . . . ?
C10 N7 C11 C12 96.1(5) . . . 2 ?
Zn1 N7 C11 C12 -118.5(3) . . . 2 ?
N7 C11 C12 N7 3.5(3) . . . 2 ?
C12 C11 C12 N7 -54.8(3) 2 . . 2 ?
N7 C11 C12 C11 56.1(2) . . . 2 ?
C12 C11 C12 C11 -2.2 2 . . 2 ?
C15 N8 C13 N8 -0.2(9) 6 . . 6 ?
C14 N8 C13 N8 0.1(8) . . . 6 ?
Zn2 N8 C13 N8 -179.59(18) . . . 6 ?
C13 N8 C14 C15 -177.7(5) . . . 6 ?
Zn2 N8 C14 C15 2.0(4) . . . 6 ?
C13 N8 C14 C14 -0.1(4) . . . 6 ?
C15 N8 C14 C14 177.62(19) 6 . . 6 ?
Zn2 N8 C14 C14 179.6(3) . . . 6 ?
C13 N8 C14 C15 -0.4(4) . . . . ?
C15 N8 C14 C15 177.25(19) 6 . . . ?
Zn2 N8 C14 C15 179.3(3) . . . . ?
N8 C14 C15 C14 43.5(3) . . . 6 ?
C14 C14 C15 N8 -43.0(4) 6 . . 6 ?
N8 C14 C15 N8 0.57(11) . . . 6 ?
C14 C14 C15 C15 180(24) 6 . . 6 ?
N8 C14 C15 C15 -136.9(3) . . . 6 ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.085




